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TbFeHg

Alexandria ALEX

Alex-ID: agm002337232 · Space group: P-62m (#189)

Basic Information

Formula
TbFeHg
Alex-ID
agm002337232
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
195.10
ų
Cell a
4.6456
Å
Cell b
6.9638
Å
Cell c
6.9638
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFeHg
Tb
3.00 · 33.3%
Hg
3.00 · 33.3%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3148
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-40.2399
eV
Raw total energy
-40.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9074
Total magnetisation
6.7811
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Fe TbHg

Computed at

2019-02-08 09:31:33

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002337232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002337232
data_agm002337232
_cell_length_a     4.64557
_cell_length_b     6.96383
_cell_length_c     6.96383
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.10429
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.57096 1.00000
  Tb2 Tb 0.00000 0.57096 0.00000 1.00000
  Tb3 Tb 0.00000 0.42904 0.42904 1.00000
  Hg1 Hg 0.50000 0.33333 0.66667 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.20122 1.00000 1.00000
  Fe2 Fe 0.50000 0.79878 0.79878 1.00000
  Fe3 Fe 0.50000 1.00000 0.20122 1.00000
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